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This study examines the mechanism of adsorption–dispersion by superplasticisers with varying side chain density in cement paste. Acrylic acid was used to copolymerise with 2-methylprop-2-ene polyethylene glycol, using chain transfer agent to synthesise polycarboxylate ether superplasticisers (PCEs) with comparable main chain lengths and different side chain densities. Gel permeation chromatography, zeta potential, total organic carbon and fluidity tests were used to investigate the adsorption–dispersion of PCE samples in cement pastes with different amounts of tricalcium aluminate (C3A) additive. The results indicate: products with higher side chain densities also have correspondingly shorter main chains, which allows them to form conformations with comparable initial adsorption performance; with C3A added, samples with denser side chains performed better, and their resistance to adsorption became more prominent at higher C3A content.

The effect of Ti and B microalloying on the hardenability, prior austenite grain size (PAGS), mechanical properties, and sulfide stress cracking (SSC) of C110 grade steel was studied by Jominy testing, static tensile testing, an optical microscope (OM), scanning electron microscopy (SEM) and double cantilever beam (DCB) testing. The results show that the addition of 0.015% Ti and 0.002% B into a medium-carbon Fe-Cr-Mo-Nb-V steel increased the hardenability and refined the PAGS and quenched martensite packets, and the size of carbides was reduced. It is believed that these behaviors are responsible for the improvement in the threshold stress intensity factor KISSC.

The switching behaviour of dihydroazulene/vinylheptafulvene molecule with different anchoring groups sandwiched between two zigzag-edged graphene nanoribbons (ZGNRs) electrodes is investigated by applying nonequilibrium Green's function formalism combined with first-principles density functional theory. The calculated results show that the anchoring groups play a significant role in determining the electronic transport properties and switching behaviour of the molecular junctions. A higher current switching ratio without any oscillation can be obtained for the molecular junctions with carbon atom anchoring group, which suggests that this system has a broader application in future logic and memory devices.

With the development of microelectronics and the miniaturization of electronic devices, the use of molecular materials to construct various components in electronic circuits has become a most likely development trend. Compared with silicon-based semiconductor components, molecular electronic device has the advantages of small size, high integration, low energy consumption and fast response. In recent years, more and more molecules have been used to design molecular devices such as molecular diodes, molecular switches, molecular field effect transistors and molecular memories. In this paper, sandwich structure devices based on graphene nanoribbon electrodes are constructed. The first-principles calculation method combining density functional theory and non-equilibrium Green’s function is adopted to design the molecular devices with functional characteristics. The effects of redox reactions on the electrical transport properties of molecular devices are systematically discussed. The main research contents of this paper are as follows. The switching characteristics of an anthraquinone molecular device based on graphene electrode are studied. The zigzag-edge nanoribbons and armchair-edge graphene nanoribbons are selected as electrodes. Considering the two isomers of anthraquinone (HQ) and anthraquinone (AQ) molecules in the redox reaction, the double electrode molecular junction is constructed. The effects of redox reaction and electrode structure on the switching characteristics of anthraquinone molecular devices are discussed. It is found that the current in the HQ configuration is significantly greater than that in the AQ configuration, regardless of the zigzag-edge graphene electrode or the armchair-edge graphene electrode. That is, under the redox reaction, the anthraquinone molecules show significant switching characteristics. The switching ratio of zigzag-edge graphene electrode is selected to reach a maximum of 3125, and that of armchair-edge graphene electrode is selected to maximum of 1538. In addition, when the armchair-edge graphene is used as an electrode in the HQ configuration, the negative differential resistance is obviously between 0.7 and 0.9 V.

Based on the nonequilibrium Green's function method and density functional theory calculations, we investigate the electronic transport properties of a single chiroptical molecular switch with two zigzag graphene nanoribbon electrodes. The molecule undergoing the switch can exhibit different chirality namely cis -isomer and trans -isomer by ultraviolet or visible irradiation. Theoretical results clearly reveal that these two isomers exhibit very different current – voltage characteristics, which can realize the switching behaviors when the molecule converts between cis -isomer and trans -isomer. Furthermore, the negative differential resistance behaviors also can be observed in these two isomers, suggesting potential applications of this type of junctions in future design of functional molecular devices.

There is much fluorescence for impurities on the variation cashmere fiber surface; the characteristic of the Raman spectrum is not obvious. Based on the orthogonal principle, variation cashmere fiber is purified by soaking in different component water/organic solvents, and cleaning with ultrasonic wave. Through measuring and analyzing the Raman spectrum, we confirm the optimal organic solvent system, soaking time and temperature for the cleanse technology of variation cashmere. The result shows that, the variation cashmere fiber is soaked in diethyl ether/aqueous organic solvent in the optimal condition, the Raman spectrum appears good peak-area ratio, and we get cleanest variation cashmere fiber.

A novel solid catalyst for coupling reaction has been successfully prepared by immobilizing palladium in the nanocages of the ethylenediamine-functionalized mesoporous material SBA-16. The structure and composition of the solid catalyst were characterized by N2 adsorption–desorption, XRD, TEM, FT-IR and TGA. These results revealed that Pd(II) was successfully embedded inside the nanocages of SBA-16. This catalyst afforded high activity (over 91% conversion) for the Suzuki coupling of various aryl bromides and phenyiboronic acids in ethanol solvent at 60 °C even at the loading of 0.5 mol% Pd. Moreover, the SBA-16-2 N-Pd(II) catalyst could be separated easily from reaction mixture and reused for ten times without obvious loss of catalytic activity, showing the superiority over the homogeneous catalysts in industrial applications.

A palladium-based catalyst supported on thiol-modified superparamagnetic nanoparticles was successfully prepared by co-precipitation method. These magnetic nanomaterials were characterized by elemental analysis (EA), inductively coupled plasma (ICP), X-ray powder diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), fourier transform-infrared (FT-IR), thermogravimetric analysis (TGA) and vibrating sample magnetometry (VSM). The conversions of various aromatic nitro and unsaturated compounds can receive a really high yield with the existence of magnetic nanomaterials. The turn-over frequency (TOF) can be 66.46 h−1 in ethanol under a H2 atmosphere at room temperature. In this paper, the conversions of aromatic nitro bearing a variety of substituents were 93.56–100%, moreover, the catalyst afforded over 90% yield in the reducing unsaturated compounds. Another advantage is that the magnetite nanoparticles modified by thiol group can be separated just through the external magnetic force and can be reused atleast ten times without any significant loss in activity.

By applying first-principles method based on density functional theory combined with nonequilibrium Green’s function, we investigate the effect of torsion angle on the electronic transport properties in dipyrimidinyl–diphenyl co-oligomer molecular device with tailoring graphene nanoribbon electrodes. The results show that the torsion angle plays an important role on the electronic transport properties of the molecular device. When the torsion angle rotates from 0[Formula: see text] to 90[Formula: see text], the molecular devices exhibit very different current–voltage characteristics which can realize the on and off states of the molecular switch.

With the experimental advances in microscale fabrication technology, the designing of functional devices by using single molecules has become one of the most promising methods for the next generation of electronic devices. Molecular rectifier, as a basic component almost for any electronic device, has become a research hotspot in molecular electronics. Recently, one-dimensional graphene nanoribbons (GNRs) which cut off from the novel two-dimensional material-graphene were used as the electrodes for several molecular devices due to their unique electronic structures and transport characteristics. The GNRs have less serious contact problems than metallic electrode materials like gold. In this paper, we investigate the rectifying performances of oligo phenylene ethynylene molecular devices based on graphene electrodes by using the density-functional theory and the non-equilibrium Green's function method. The effect of functional group on the rectifying performances of molecular device is discussed. The results show that the functional group plays a significant role in determining the rectifying performances of oligo phenylene ethynylene molecular device. The rectifying ratio can be effectively tuned by the functional group: adding the donor group (NH2) can lead to the positive rectifying phenomenon, adding the acceptor group (NO2) can trigger the negative rectifying phenomenon, and simultaneously adding NH2 and NO2 groups can bring about an alternate phenomenon between positive and reverse rectifying . The physical mechanism of the rectifying behavior is explained based on the transmission spectra and molecular projected self-consistent Hamiltonian. The transmission spectra of four models (M1-M4) bias voltages in range from-1.0 V to 1.0 V are given. The main transmission peak of M1 for positive bias is similar to that for negative bias, resulting in a weak rectification ratio. However, for M2 and M3, the main transmission peaks for positive and negative bias are significantly different from each other, which shows obviously a rectifying behavior. For M4, the main transmission peak is higher for the bias of (0.44-0.83 V) and also for the bias (0.95-1.00 V), showing an alternate phenomenon between positive and reverse rectifying. The maximum rectification ratio reaches 2.71 by adding an acceptor group (NO2), which suggests that this system has attractive potential applications in future molecular circuit.

The conformation statistics of single chain of polymer is a most basic and important problem in polymer science. Common polymer chain could do internal rotation around its chemical bond because thermal motion, this makes polymer chain’s form change ceaselessly. Because the molecular weight of macromolecule is very large, the number of polymer conformation is too large to be resolved using the common mathematical methods. This paper researches the free rotation chain conformation in non-lattice chain of high molecule. Through setting-up mathematical model, a new method is proposed to simulate the polymer chain. Simulation result shows the polymer conformation in microcosmic and reflects the characteristic “random coil” of polymer chain actually. These results provide an important basis for further quantitative analysis and optimal design.

An investigation of the microstructure and the microprocess of fracture of an eutectoid pearlitic steel has been carried out by means of electron-diffraction-contrast (EDC) and other analytical techniques. The nature of the dislocations in pro-eutectoid ferrite and ferrite in pearlite was determined. The character of interface conjunction between ferrite and cementite was discussed. The fracture process of pearlitic steel has been analysed crystallographically.